2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

C15H18N2O5S — CID 45145606

IUPAC2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(CN1C(=O)C(CC(=O)O)S/C1=N\c1ccccc1)OC
InChIInChI=1S/C15H18N2O5S/c1-21-13(22-2)9-17-14(20)11(8-12(18)19)23-15(17)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/b16-15-
InChIKeyPURRYSQUMXRUPW-NXVVXOECSA-N
MW338.38 g/mol
LogP1.71
Rot. Bonds7

About 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 45145606) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
PubChem CID45145606
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(CN1C(=O)C(CC(=O)O)S/C1=N\c1ccccc1)OC
InChIInChI=1S/C15H18N2O5S/c1-21-13(22-2)9-17-14(20)11(8-12(18)19)23-15(17)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/b16-15-
InChIKeyPURRYSQUMXRUPW-NXVVXOECSA-N
XLogP1.71
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
CID 7176490
2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 1280321
2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5182151
N-(2,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 11836299
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5121673
N-methyl-2-[(5S)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 28748359
2-[(5S)-3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715689
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (CID 45145606) is 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is COC(CN1C(=O)C(CC(=O)O)S/C1=N\c1ccccc1)OC.
What is the InChIKey of 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PURRYSQUMXRUPW-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-21-13(22-2)9-17-14(20)11(8-12(18)19)23-15(17)16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/b16-15-.
What are the key properties of 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 338.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 45145606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).